Home > Compound List > Compound details
162214456 molecular structure
click picture or here to close

4-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}pentanoic acid hydrochloride

ChemBase ID: 120103
Molecular Formular: C15H22ClNO2
Molecular Mass: 283.79368
Monoisotopic Mass: 283.13390663
SMILES and InChIs

SMILES:
C(=O)(C(CC(C)C)NC/C=C/c1ccccc1)O.Cl
Canonical SMILES:
CC(CC(C(=O)O)NC/C=C/c1ccccc1)C.Cl
InChI:
InChI=1S/C15H21NO2.ClH/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13;/h3-9,12,14,16H,10-11H2,1-2H3,(H,17,18);1H/b9-6+;
InChIKey:
KSUNLWMVAPICLK-MLBSPLJJSA-N

Cite this record

CBID:120103 http://www.chembase.cn/molecule-120103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}pentanoic acid hydrochloride
IUPAC Traditional name
4-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}pentanoic acid hydrochloride
Synonyms
2-(cinnamylamino)-4-methylpentanoic acid hydrochloride
PubChem SID
162214456
PubChem CID
51051828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51051828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2159982  H Acceptors
H Donor LogD (pH = 5.5) 0.97117954 
LogD (pH = 7.4) 0.9704182  Log P 0.97128165 
Molar Refractivity 73.8767 cm3 Polarizability 28.779255 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle